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Polymer Science

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University of Tennessee, Knoxville

Molecular Dynamics

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Full-Text Articles in Engineering

Accelerated Catalyst Diffusion In Chemically Amplified Resists, Christopher M. Bottoms May 2022

Accelerated Catalyst Diffusion In Chemically Amplified Resists, Christopher M. Bottoms

Doctoral Dissertations

Quantitative reaction-diffusion models are critical for the development of high-resolution lithographic processes based on chemically amplified resists (CARs). CARs consist of a glassy polymer resin with a photoacid generator. Patterns are formed through a coupled reaction-diffusion process. It is known that reaction kinetics is controlled by the slow diffusion of acid-anion pairs (catalysts), and catalyst diffusion lengths partly control the pattern resolution and uniformity. However, it is difficult to quantify the diffusivity during reaction, let alone examine the roles of polymer-ion and ion-ion interactions on catalyst mobility, using direct measurements. This work presents a concerted experimental and computational effort to …


Mass And Charge Transport In Hydrated Polymeric Membranes, Marshall T. Mcdonnell Aug 2016

Mass And Charge Transport In Hydrated Polymeric Membranes, Marshall T. Mcdonnell

Doctoral Dissertations

Mass and charge transport through hydrated polymer membranes has significant importance for many areas of engineering and industry. Multi-scale modeling and simulation techniques were used to study transport in relation to two specific membrane applications: (1) food packaging and (2) additives for polymer electrolytes.

Chitosan/chitin films were studied due to their use as a sustainable, biodegradable food packaging film. The effects of hydration on the solvation, diffusivity, solubility, and permeability of oxygen molecules in these films were studied via molecular dynamics and confined random walk simulations. With increasing hydration, the membrane was observed to have a more homogeneous water distribution …